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	hartrees
Energy at 0K	-615.658471
Energy at 298.15K
HF Energy	-615.658471
Nuclear repulsion energy	196.949546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3253	3133	4.57	75.31	0.73	0.85
2	A'	3242	3123	9.72	77.35	0.66	0.79
3	A'	3159	3043	7.19	216.42	0.16	0.28
4	A'	3155	3039	4.25	53.63	0.22	0.36
5	A'	3145	3029	6.53	27.99	0.73	0.85
6	A'	1698	1635	4.48	250.93	0.26	0.42
7	A'	1645	1585	36.18	17.34	0.26	0.41
8	A'	1471	1417	0.62	59.62	0.42	0.59
9	A'	1421	1369	4.12	5.10	0.39	0.57
10	A'	1330	1281	0.09	33.91	0.32	0.48
11	A'	1240	1194	57.29	11.87	0.42	0.59
12	A'	1043	1005	6.71	5.64	0.53	0.69
13	A'	904	871	11.23	0.59	0.73	0.84
14	A'	625	602	29.43	13.91	0.15	0.26
15	A'	522	503	2.55	6.28	0.61	0.75
16	A'	384	369	1.15	4.51	0.75	0.85
17	A'	241	232	0.14	2.72	0.71	0.83
18	A"	1008	971	23.46	0.97	0.75	0.86
19	A"	941	907	42.33	3.01	0.75	0.86
20	A"	888	855	52.13	3.04	0.75	0.86
21	A"	762	734	0.61	8.86	0.75	0.86
22	A"	664	639	0.00	1.05	0.75	0.86
23	A"	415	400	10.58	1.92	0.75	0.86
24	A"	154	148	0.49	1.80	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.330	1.882
C2	0.000	0.586
C3	1.371	0.089
C4	1.763	-1.189
Cl5	-1.289	-0.617
H6	0.453	2.633
H7	-1.358	2.219
H8	2.118	0.880
H9	2.816	-1.445
H10	1.054	-2.009

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3378	2.4711	3.7164	2.6764	1.0850	1.0821	2.6448	4.5789	4.1298
C2	1.3378		1.4579	2.5014	1.7623	2.0975	2.1245	2.1385	3.4720	2.8005
C3	2.4711	1.4579		1.3371	2.7515	2.7048	3.4618	1.0883	2.1078	2.1222
C4	3.7164	2.5014	1.3371		3.1046	4.0409	4.6214	2.0999	1.0842	1.0841
Cl5	2.6764	1.7623	2.7515	3.1046		3.6873	2.8369	3.7211	4.1877	2.7249
H6	1.0850	2.0975	2.7048	4.0409	3.6873		1.8576	2.4179	4.7137	4.6814
H7	1.0821	2.1245	3.4618	4.6214	2.8369	1.8576		3.7249	5.5544	4.8679
H8	2.6448	2.1385	1.0883	2.0999	3.7211	2.4179	3.7249		2.4278	3.0794
H9	4.5789	3.4720	2.1078	1.0842	4.1877	4.7137	5.5544	2.4278		1.8510
H10	4.1298	2.8005	2.1222	1.0841	2.7249	4.6814	4.8679	3.0794	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.174	C1	C2	Cl5	118.744
C2	C1	H6	119.564	C2	C1	H7	122.435
C2	C3	C4	126.949	C2	C3	H8	113.458
C3	C2	Cl5	117.082	C3	C4	H9	120.679
C3	C4	H10	122.101	C4	C3	H8	119.594
H6	C1	H7	118.000	H9	C4	H10	117.221

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: TPSSh/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.367
2	C	-0.101
3	C	-0.145
4	C	-0.407
5	Cl	-0.089
6	H	0.222
7	H	0.237
8	H	0.198
9	H	0.213
10	H	0.238

	x	y	z	Total
	1.381	0.987	0.000	1.698
CHELPG
AIM
ESP

	x	y	z
x	9.490	-1.477	0.000
y	-1.477	12.101	0.000
z	0.000	0.000	3.650

<r²>	153.945
(<r²>)^1/2	12.407

All results from a given calculation for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)